4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,2-dimethylmorpholine

• ChemBase编号: 702401
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(nc(c(c1)CN1CC(OCC1)(C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCOC(C1)(C)C)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-7-5-6-8-21(17)28-15-19(14-27-11-12-30-24(2,3)16-27)23(26-28)18-9-10-22(29-4)20(25)13-18/h5-10,13,15H,11-12,14,16H2,1-4H3
• InChIKey: NZJQLIDAVVHXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,2-dimethylmorpholine
• IUPAC传统名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-2,2-dimethylmorpholine
• 别名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,2-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2682824
• LogD (pH = 7.4): 4.78154
• Log P: 5.01064
• 摩尔折射率: 117.5789 cm^3
• 极化性: 46.672714 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.82
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5